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BDBM50428888

E3L055823
Internal ID: BDB055823
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055823/BDB055823.sdf
Basic Properties
Compound ID
E3L055823
Internal ID
BDB055823
Molecular formula
C21H20ClN3O6S2
Molecular weight
509.993000
Exact mass
509.048205
XLogP
3.4813
TPSA
131.5300
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
RONQKTMVQHLWFD-UHFFFAOYSA-N
SMILES
CCNC(=O)c1cc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1Oc1cncc(Cl)c1
Aliases
BDBM50428888 (preferred) 2-[(5-chloro-3-pyridinyl)oxy]-N-ethyl-5-[(4-methylsulfonylphenyl)sulfonylamino]benzamide (source_name) BDBM50428888 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50428888 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428888 Open - 10.1016/j.bmc.2012.11.058 PMID: 23294830
PubChem CID71525087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)c1cc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1Oc1cncc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055823/BDB055823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055823/BDB055823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055823/BDB055823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055823/BDB055823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055823/BDB055823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428888 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428888 EC50 >30000 nM Low DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1